MMsINC Database Search


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MMsINC code: MMs02090520

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N(CCCC)CC)CC

InChI:

InChI=1/C22H28N2O4/c1-5-8-14-24(6-2)21(26)20(25)19-18(16-12-10-9-11-13-16)17(15(4)23-19)22(27)28-7-3/h9-13,23H,5-8,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0873 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -5.17263	SlogP: 3.99812	Reactive groups: 0

Topological Properties
Globularity: 0.0785718	Sterimol/B1: 2.35074	Sterimol/B2: 3.59443	Sterimol/B3: 5.54152
Sterimol/B4: 8.55127	Sterimol/L: 18.6558

Surface and Volume Properties
Accessible surface: 702.443	Positive charged surface: 476.492	Negative charged surface: 225.951	Volume: 389.5
Hydrophobic surface: 554.986	Hydrophilic surface: 147.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.